9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C26H26BrClN4O2S — CID 135790137

About 9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135790137) has the molecular formula C26H26BrClN4O2S and a molecular weight of 573.94 g/mol. Its IUPAC name is 9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: 9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135790137
• Molecular Formula: C26H26BrClN4O2S
• Molecular Weight: 573.94 g/mol
• Exact Mass: 572.06
• IUPAC Name: 9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: CCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccc3Cl)nn21
• InChI: InChI=1S/C26H26BrClN4O2S/c1-4-34-21-10-9-16(27)11-17(21)23-22-19(12-26(2,3)13-20(22)33)29-24-30-25(31-32(23)24)35-14-15-7-5-6-8-18(15)28/h5-11,23H,4,12-14H2,1-3H3,(H,29,30,31)
• InChIKey: UIYDMAGAQAHSCG-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.94
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of 9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135790137) is 9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for 9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for 9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is CCOc1ccc(Br)cc1C1C2=C(CC(C)(C)CC2=O)Nc2nc(SCc3ccccc3Cl)nn21.

What is the InChIKey of 9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is UIYDMAGAQAHSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN4O2S/c1-4-34-21-10-9-16(27)11-17(21)23-22-19(12-26(2,3)13-20(22)33)29-24-30-25(31-32(23)24)35-14-15-7-5-6-8-18(15)28/h5-11,23H,4,12-14H2,1-3H3,(H,29,30,31).

What are the key properties of 9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 573.94 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(5-bromo-2-ethoxyphenyl)-2-[(2-chlorophenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135790137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).